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About input files for periodic system under zero bias
Date: 2020/10/22 19:51
Name: Lei

Dear Profssors,

I would like to use the mode of "periodic system under zero bias" to study the transport properties and I see one thread regarding the input files for this mode, http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2364, however I still have some queries about the input:

1. Now I understand the 1st step is performed on the L-C-R model, where we need to set the "NEGF.filename.hks lead-chain.hks
and NEGF.Output.for.TranMain on" as posted in the previous thread. Is the *.hks generated in this step used by the step 3 as the input for the leads? Or we need to make a model only containing the lead then do step 1 to get the *.hks for leads?

2. I find in the previous thread, the input for step 3 contains a line "NEGF.bias.voltage 0.1", is it a typo or we can set such bias voltage in step 3?

Thanks for your help!

Best
Lei
e
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